(2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C32H32F15N5O7S — CID 58916190

About (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 58916190) has the molecular formula C32H32F15N5O7S and a molecular weight of 915.67 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 58916190
• Molecular Formula: C32H32F15N5O7S
• Molecular Weight: 915.67 g/mol
• Exact Mass: 915.18
• IUPAC Name: (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)C(=O)O)c(C)c1
• InChI: InChI=1S/C32H32F15N5O7S/c1-15-8-16(2)23(17(3)9-15)60(57,58)51-20(24(54)55)12-50-22(53)14-59-19-10-18(11-49-21-6-4-5-7-48-21)52(13-19)25(56)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47/h4-9,18-20,51H,10-14H2,1-3H3,(H,48,49)(H,50,53)(H,54,55)/t18-,19+,20-/m0/s1
• InChIKey: KYNABGLMBKUXAX-ZCNNSNEGSA-N
• XLogP: 5.33
• TPSA: 167.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 58916190) is (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)C(=O)O)c(C)c1.

What is the InChIKey of (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is KYNABGLMBKUXAX-ZCNNSNEGSA-N. The full InChI is InChI=1S/C32H32F15N5O7S/c1-15-8-16(2)23(17(3)9-15)60(57,58)51-20(24(54)55)12-50-22(53)14-59-19-10-18(11-49-21-6-4-5-7-48-21)52(13-19)25(56)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47/h4-9,18-20,51H,10-14H2,1-3H3,(H,48,49)(H,50,53)(H,54,55)/t18-,19+,20-/m0/s1.

What are the key properties of (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

(2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 915.67 g/mol, XLogP of 5.33, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[(3R,5S)-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 58916190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).